Cresol Red sodium salt - indicator , CAS No.62625-29-0

CAS: 62625-29-0 Cat. No.: C121939 Molecular Weight: 404.41 EC Number: 263-654-8

GRADE & PURITY Indicator

Synonyms

A833896 | AKOS016013198 | Sodium hydrogen 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis(2-methylphenolate) S,S-dioxide | sodium 2-methyl-4-[3-(3-methyl-4-oxidanyl-phenyl)-1,1-bis(oxidanylidene)-2,1$l^{6}-benzoxathiol-3-yl]phenolate | Sodium 4-(3-(4-hydroxy-3-me

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

A833896 | AKOS016013198 | Sodium hydrogen 4, 4'-(3H-2, 1-benzoxathiol-3-ylidene)bis(2-methylphenolate) S, S-dioxide | sodium 2-methyl-4-[3-(3-methyl-4-oxidanyl-phenyl)-1, 1-bis(oxidanylidene)-2, 1$l^{6}-benzoxathiol-3-yl]phenolate | Sodium 4-(3-(4-hydroxy-3-me

Specifications & Purity

indicator

Biochemical and Physiological Mechanisms

A pH indicator that changes color in acidic solutions ranging from pH 0.2 (red) to pH 1.8 (yellow) and in alkaline solutions ranging from pH 7.2 (yellow) to pH 8.8 (red). It is used in many common molecular biology reactions, replacing other loaded dyes.

Legal Information

glass bottle

Storage

Room temperature

Shipped In

Normal

Grade

Indicator

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Names and Identifiers

• Pubchem Sid: 488200560
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200560
• Canonical Smiles: CC1=C(C=CC(=C1)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C=C4)[O-])C)O.[Na+]
• IUPAC Name: sodium;4-[3-(4-hydroxy-3-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2-methylphenolate
• InChIKey: FMKJVYROEYMYFV-UHFFFAOYSA-M
• INCHI: 1S/C21H18O5S.Na/c1-13-11-15(7-9-18(13)22)21(16-8-10-19(23)14(2)12-16)17-5-3-4-6-20(17)27(24,25)26-21;/h3-12,22-23H,1-2H3;/q;+1/p-1
• Isomeric SMILES: CC1=C(C=CC(=C1)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C=C4)[O-])C)O.[Na+]
• WGK Germany: 3
• Molecular Weight: 404.41
• Reaxy-Rn: 62524688
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=62524688&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans
      • Subclass Benzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Benzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofuranones
• Alternative Parents: Phthalides Benzoxathioles Ortho cresols Toluenes Phenoxides 1-hydroxy-2-unsubstituted benzenoids Organosulfonic acid esters Oxacyclic compounds Organooxygen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuranone - Phthalide - Benzoxathiole - O-cresol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Phenoxide - Toluene - Monocyclic benzene moiety - Organosulfonic acid ester - Benzenoid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic alkali metal salt - Oxacycle - Organic sodium salt - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic salt - Organic oxygen compound - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 404.400 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 404.069 Da
• Monoisotopic Mass: 404.069 Da
• Topological Polar Surface Area: 95.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 650.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3